Np mrd loader

Showing NP-Card for Hebevinoside II (NP0021198)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-01-06 06:28:58 UTC
Updated at2021-07-15 17:35:42 UTC
NP-MRD IDNP0021198
Secondary Accession NumbersNone
Natural Product Identification
Common NameHebevinoside II
Provided ByNPAtlasNPAtlas Logo
Description Hebevinoside II is found in Hebeloma vinosophyllum and Hebeloma vinosphyllum. Based on a literature review very few articles have been published on Hebevinoside II.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021198 (Hebevinoside II)


  Mrv1652307042107583D          

131136  0  0  0  0            999 V2000
  -11.4408   -3.9719   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2165   -3.1276   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2810   -1.9815   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0244   -3.5404   -1.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8459   -2.7802   -1.4335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3131   -2.3994   -0.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1657   -1.6668   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893   -2.0550    0.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9654   -1.4214    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -0.7104    0.9632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8054   -1.3138    1.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8431   -0.2232    0.7177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5480    0.5615    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -0.7014   -0.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1254   -1.6976    0.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9500   -3.0005    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.4891    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -0.3645    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    0.7780    0.1075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2720    1.7189   -0.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5477    1.0935   -1.1687 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4058    0.5894   -0.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5005   -0.0639   -0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    0.5566   -0.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5137   -0.1687    0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4832    0.7458    1.0687 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5007    1.0065   -0.0345 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6970    0.3242    0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.0104    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1728    0.2791    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8458    2.2730    0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9147    0.6042   -1.3800 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1921   -0.7275   -1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.9649   -1.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9809    0.3269   -2.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -0.3363    0.8375 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8989    0.0992    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784   -1.7493    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    0.3638   -0.6910 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7967   -0.2225   -1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.5730   -1.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0312    1.6919   -0.7437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7360    0.4952   -0.2934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0952   -0.4438   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    0.6766    0.6077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9425    1.6619    0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8741    1.8237    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938    1.5895   -0.9749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6815    2.7688   -1.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0031    4.0623   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    4.9914   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    6.3154   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    4.8546    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302   -3.5480    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3750   -3.6795   -1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032   -4.4111    0.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1659   -5.3294   -0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2162   -3.5769    0.8522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3450   -3.1605    2.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3485   -4.7520   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5260   -4.4297    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2927   -3.3081   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1172   -1.8396   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0884   -3.2804   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0815   -1.7106    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -1.8753    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -0.8028    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -1.5406    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -2.2627    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    1.6628    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    0.2706    2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    0.3173    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -1.3099   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -1.8120    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -2.9315   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -2.3574    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    1.3601    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    2.5723   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    2.2148   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    1.9434   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437    0.3435   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831    1.5062    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4426    1.4922    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9956    0.2434    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654    1.6827    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6984    2.0924   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6575    0.1532   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7976    0.8153    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8903   -0.7336    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5017    1.1698   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643   -1.3610   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349    2.0780   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274   -0.6445   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112   -0.2054    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -0.3756    2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    1.2056    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -2.2682    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -2.3267   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723   -1.7564    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.6268   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -0.6930   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -1.0135   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    2.4767   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    1.6948   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    2.1621   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    2.4810    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.2638   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -1.5059   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -0.3133   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    1.1203    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    2.6596    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363    2.6238    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614    0.8872    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316    1.8674    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898    0.7120   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    1.8533   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621    2.6679   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5725    2.6407   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    4.2756   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    6.1253    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    7.0893    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    6.6728   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0818    4.1394    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8189    5.8400    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    4.6299    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -3.9015    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -4.3065   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8416   -5.0387    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723   -5.4880   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1152   -4.2328    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6882   -3.6666    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  3  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  8 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58  6  1  0  0  0  0
 45 10  1  0  0  0  0
 43 12  1  0  0  0  0
 39 14  1  0  0  0  0
 36 18  1  0  0  0  0
 34 24  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  5 63  1  0  0  0  0
  5 64  1  0  0  0  0
  6 65  1  1  0  0  0
  8 66  1  1  0  0  0
 10 67  1  1  0  0  0
 11 68  1  0  0  0  0
 11 69  1  0  0  0  0
 13 70  1  0  0  0  0
 13 71  1  0  0  0  0
 13 72  1  0  0  0  0
 14 73  1  6  0  0  0
 15 74  1  1  0  0  0
 16 75  1  0  0  0  0
 17 76  1  0  0  0  0
 19 77  1  1  0  0  0
 20 78  1  0  0  0  0
 20 79  1  0  0  0  0
 21 80  1  0  0  0  0
 21 81  1  0  0  0  0
 22 82  1  1  0  0  0
 24 83  1  1  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 86  1  6  0  0  0
 30 87  1  0  0  0  0
 30 88  1  0  0  0  0
 30 89  1  0  0  0  0
 32 90  1  6  0  0  0
 33 91  1  0  0  0  0
 34 92  1  6  0  0  0
 35 93  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 38 99  1  0  0  0  0
 40100  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 42105  1  0  0  0  0
 42106  1  0  0  0  0
 44107  1  0  0  0  0
 44108  1  0  0  0  0
 44109  1  0  0  0  0
 45110  1  1  0  0  0
 46111  1  6  0  0  0
 47112  1  0  0  0  0
 47113  1  0  0  0  0
 47114  1  0  0  0  0
 48115  1  0  0  0  0
 48116  1  0  0  0  0
 49117  1  0  0  0  0
 49118  1  0  0  0  0
 50119  1  0  0  0  0
 52120  1  0  0  0  0
 52121  1  0  0  0  0
 52122  1  0  0  0  0
 53123  1  0  0  0  0
 53124  1  0  0  0  0
 53125  1  0  0  0  0
 54126  1  1  0  0  0
 55127  1  0  0  0  0
 56128  1  1  0  0  0
 57129  1  0  0  0  0
 58130  1  6  0  0  0
 59131  1  0  0  0  0
M  END
Download

3D MOL for NP0021198 (Hebevinoside II)

     RDKit          3D

131136  0  0  0  0  0  0  0  0999 V2000
  -11.4408   -3.9719   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2165   -3.1276   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2810   -1.9815   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0244   -3.5404   -1.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8459   -2.7802   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131   -2.3994   -0.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1657   -1.6668   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893   -2.0550    0.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9654   -1.4214    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -0.7104    0.9632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8054   -1.3138    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431   -0.2232    0.7177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5480    0.5615    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -0.7014   -0.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1254   -1.6976    0.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9500   -3.0005    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.4891    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -0.3645    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    0.7780    0.1075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2720    1.7189   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477    1.0935   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058    0.5894   -0.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5005   -0.0639   -0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    0.5566   -0.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5137   -0.1687    0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4832    0.7458    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5007    1.0065   -0.0345 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6970    0.3242    0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.0104    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1728    0.2791    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8458    2.2730    0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9147    0.6042   -1.3800 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1921   -0.7275   -1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.9649   -1.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9809    0.3269   -2.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -0.3363    0.8375 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8989    0.0992    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784   -1.7493    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    0.3638   -0.6910 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7967   -0.2225   -1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.5730   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    1.6919   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    0.4952   -0.2934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0952   -0.4438   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    0.6766    0.6077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9425    1.6619    0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8741    1.8237    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938    1.5895   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6815    2.7688   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031    4.0623   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    4.9914   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    6.3154   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    4.8546    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302   -3.5480    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3750   -3.6795   -1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032   -4.4111    0.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1659   -5.3294   -0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2162   -3.5769    0.8522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3450   -3.1605    2.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3485   -4.7520   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5260   -4.4297    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2927   -3.3081   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1172   -1.8396   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0884   -3.2804   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0815   -1.7106    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -1.8753    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -0.8028    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -1.5406    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -2.2627    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    1.6628    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    0.2706    2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    0.3173    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -1.3099   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -1.8120    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -2.9315   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -2.3574    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    1.3601    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    2.5723   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    2.2148   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    1.9434   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437    0.3435   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831    1.5062    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4426    1.4922    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9956    0.2434    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654    1.6827    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6984    2.0924   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6575    0.1532   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7976    0.8153    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8903   -0.7336    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5017    1.1698   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643   -1.3610   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349    2.0780   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274   -0.6445   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112   -0.2054    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -0.3756    2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    1.2056    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -2.2682    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -2.3267   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723   -1.7564    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.6268   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -0.6930   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -1.0135   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    2.4767   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    1.6948   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    2.1621   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    2.4810    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.2638   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -1.5059   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -0.3133   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    1.1203    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    2.6596    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363    2.6238    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614    0.8872    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316    1.8674    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898    0.7120   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    1.8533   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621    2.6679   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5725    2.6407   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    4.2756   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    6.1253    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    7.0893    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    6.6728   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0818    4.1394    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8189    5.8400    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    4.6299    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -3.9015    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -4.3065   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8416   -5.0387    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723   -5.4880   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1152   -4.2328    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6882   -3.6666    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  1
 36 38  1  0
 19 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 51 53  1  0
  8 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58  6  1  0
 45 10  1  0
 43 12  1  0
 39 14  1  0
 36 18  1  0
 34 24  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  1
  8 66  1  1
 10 67  1  1
 11 68  1  0
 11 69  1  0
 13 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  6
 15 74  1  1
 16 75  1  0
 17 76  1  0
 19 77  1  1
 20 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  1
 24 83  1  1
 26 84  1  0
 26 85  1  0
 27 86  1  6
 30 87  1  0
 30 88  1  0
 30 89  1  0
 32 90  1  6
 33 91  1  0
 34 92  1  6
 35 93  1  0
 37 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 38 98  1  0
 38 99  1  0
 40100  1  0
 40101  1  0
 40102  1  0
 41103  1  0
 41104  1  0
 42105  1  0
 42106  1  0
 44107  1  0
 44108  1  0
 44109  1  0
 45110  1  1
 46111  1  6
 47112  1  0
 47113  1  0
 47114  1  0
 48115  1  0
 48116  1  0
 49117  1  0
 49118  1  0
 50119  1  0
 52120  1  0
 52121  1  0
 52122  1  0
 53123  1  0
 53124  1  0
 53125  1  0
 54126  1  1
 55127  1  0
 56128  1  1
 57129  1  0
 58130  1  6
 59131  1  0
M  END
Download

3D SDF for NP0021198 (Hebevinoside II)


  Mrv1652307042107583D          

131136  0  0  0  0            999 V2000
  -11.4408   -3.9719   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2165   -3.1276   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2810   -1.9815   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0244   -3.5404   -1.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8459   -2.7802   -1.4335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3131   -2.3994   -0.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1657   -1.6668   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893   -2.0550    0.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9654   -1.4214    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -0.7104    0.9632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8054   -1.3138    1.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8431   -0.2232    0.7177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5480    0.5615    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -0.7014   -0.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1254   -1.6976    0.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9500   -3.0005    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.4891    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -0.3645    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    0.7780    0.1075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2720    1.7189   -0.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5477    1.0935   -1.1687 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4058    0.5894   -0.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5005   -0.0639   -0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    0.5566   -0.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5137   -0.1687    0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4832    0.7458    1.0687 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5007    1.0065   -0.0345 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6970    0.3242    0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.0104    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1728    0.2791    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8458    2.2730    0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9147    0.6042   -1.3800 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1921   -0.7275   -1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.9649   -1.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9809    0.3269   -2.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -0.3363    0.8375 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8989    0.0992    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784   -1.7493    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    0.3638   -0.6910 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7967   -0.2225   -1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.5730   -1.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0312    1.6919   -0.7437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7360    0.4952   -0.2934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0952   -0.4438   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    0.6766    0.6077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9425    1.6619    0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8741    1.8237    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938    1.5895   -0.9749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6815    2.7688   -1.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0031    4.0623   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    4.9914   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    6.3154   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    4.8546    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302   -3.5480    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3750   -3.6795   -1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032   -4.4111    0.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1659   -5.3294   -0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2162   -3.5769    0.8522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3450   -3.1605    2.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3485   -4.7520   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5260   -4.4297    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2927   -3.3081   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1172   -1.8396   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0884   -3.2804   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0815   -1.7106    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -1.8753    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -0.8028    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -1.5406    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -2.2627    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    1.6628    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    0.2706    2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    0.3173    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -1.3099   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -1.8120    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -2.9315   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -2.3574    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    1.3601    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    2.5723   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    2.2148   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    1.9434   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437    0.3435   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831    1.5062    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4426    1.4922    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9956    0.2434    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654    1.6827    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6984    2.0924   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6575    0.1532   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7976    0.8153    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8903   -0.7336    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5017    1.1698   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643   -1.3610   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349    2.0780   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274   -0.6445   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112   -0.2054    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -0.3756    2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    1.2056    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -2.2682    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -2.3267   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723   -1.7564    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.6268   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -0.6930   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -1.0135   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    2.4767   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    1.6948   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    2.1621   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    2.4810    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.2638   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -1.5059   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -0.3133   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    1.1203    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    2.6596    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363    2.6238    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614    0.8872    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316    1.8674    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898    0.7120   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    1.8533   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621    2.6679   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5725    2.6407   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    4.2756   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    6.1253    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    7.0893    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    6.6728   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0818    4.1394    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8189    5.8400    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    4.6299    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -3.9015    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -4.3065   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8416   -5.0387    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723   -5.4880   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1152   -4.2328    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6882   -3.6666    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  3  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  8 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58  6  1  0  0  0  0
 45 10  1  0  0  0  0
 43 12  1  0  0  0  0
 39 14  1  0  0  0  0
 36 18  1  0  0  0  0
 34 24  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  5 63  1  0  0  0  0
  5 64  1  0  0  0  0
  6 65  1  1  0  0  0
  8 66  1  1  0  0  0
 10 67  1  1  0  0  0
 11 68  1  0  0  0  0
 11 69  1  0  0  0  0
 13 70  1  0  0  0  0
 13 71  1  0  0  0  0
 13 72  1  0  0  0  0
 14 73  1  6  0  0  0
 15 74  1  1  0  0  0
 16 75  1  0  0  0  0
 17 76  1  0  0  0  0
 19 77  1  1  0  0  0
 20 78  1  0  0  0  0
 20 79  1  0  0  0  0
 21 80  1  0  0  0  0
 21 81  1  0  0  0  0
 22 82  1  1  0  0  0
 24 83  1  1  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 86  1  6  0  0  0
 30 87  1  0  0  0  0
 30 88  1  0  0  0  0
 30 89  1  0  0  0  0
 32 90  1  6  0  0  0
 33 91  1  0  0  0  0
 34 92  1  6  0  0  0
 35 93  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 38 99  1  0  0  0  0
 40100  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 42105  1  0  0  0  0
 42106  1  0  0  0  0
 44107  1  0  0  0  0
 44108  1  0  0  0  0
 44109  1  0  0  0  0
 45110  1  1  0  0  0
 46111  1  6  0  0  0
 47112  1  0  0  0  0
 47113  1  0  0  0  0
 47114  1  0  0  0  0
 48115  1  0  0  0  0
 48116  1  0  0  0  0
 49117  1  0  0  0  0
 49118  1  0  0  0  0
 50119  1  0  0  0  0
 52120  1  0  0  0  0
 52121  1  0  0  0  0
 52122  1  0  0  0  0
 53123  1  0  0  0  0
 53124  1  0  0  0  0
 53125  1  0  0  0  0
 54126  1  1  0  0  0
 55127  1  0  0  0  0
 56128  1  1  0  0  0
 57129  1  0  0  0  0
 58130  1  6  0  0  0
 59131  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021198

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C2[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[C@@]3([H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-29(57-41-38(53)36(51)34(49)31(58-41)20-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-37(52)35(50)30(21-55-40)56-25(5)47/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3/t23-,26-,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41+,43+,44-,45+/m1/s1

> <INCHI_KEY>
RKJPAJOYCCHXQX-XPJNOHCCSA-N

> <FORMULA>
C45H72O14

> <MOLECULAR_WEIGHT>
837.057

> <EXACT_MASS>
836.492206998

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.92407229958988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5R,6S)-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-5-{[(2R,3R,4S,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.259622682999998

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.49048079131422

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.941473246670004

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6144914021295783

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
215.00940000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R,6S)-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-5-{[(2R,3R,4S,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021198 (Hebevinoside II)

     RDKit          3D

131136  0  0  0  0  0  0  0  0999 V2000
  -11.4408   -3.9719   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2165   -3.1276   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2810   -1.9815   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0244   -3.5404   -1.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8459   -2.7802   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131   -2.3994   -0.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1657   -1.6668   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893   -2.0550    0.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9654   -1.4214    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -0.7104    0.9632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8054   -1.3138    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431   -0.2232    0.7177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5480    0.5615    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -0.7014   -0.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1254   -1.6976    0.7937 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9500   -3.0005    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.4891    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -0.3645    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    0.7780    0.1075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2720    1.7189   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477    1.0935   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058    0.5894   -0.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5005   -0.0639   -0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    0.5566   -0.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5137   -0.1687    0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4832    0.7458    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5007    1.0065   -0.0345 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6970    0.3242    0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.0104    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1728    0.2791    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8458    2.2730    0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9147    0.6042   -1.3800 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1921   -0.7275   -1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.9649   -1.4967 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9809    0.3269   -2.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -0.3363    0.8375 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8989    0.0992    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784   -1.7493    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    0.3638   -0.6910 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7967   -0.2225   -1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    1.5730   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    1.6919   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    0.4952   -0.2934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0952   -0.4438   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    0.6766    0.6077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9425    1.6619    0.2669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8741    1.8237    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938    1.5895   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6815    2.7688   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031    4.0623   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    4.9914   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    6.3154   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    4.8546    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302   -3.5480    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3750   -3.6795   -1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032   -4.4111    0.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1659   -5.3294   -0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2162   -3.5769    0.8522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3450   -3.1605    2.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3485   -4.7520   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5260   -4.4297    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2927   -3.3081   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1172   -1.8396   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0884   -3.2804   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0815   -1.7106    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -1.8753    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -0.8028    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -1.5406    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -2.2627    0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235    1.6628    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    0.2706    2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    0.3173    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -1.3099   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -1.8120    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -2.9315   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -2.3574    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    1.3601    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    2.5723   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    2.2148   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    1.9434   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437    0.3435   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831    1.5062    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4426    1.4922    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9956    0.2434    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654    1.6827    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6984    2.0924   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6575    0.1532   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7976    0.8153    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8903   -0.7336    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5017    1.1698   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643   -1.3610   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349    2.0780   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274   -0.6445   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112   -0.2054    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -0.3756    2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    1.2056    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -2.2682    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -2.3267   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723   -1.7564    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.6268   -2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -0.6930   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -1.0135   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    2.4767   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    1.6948   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    2.1621   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    2.4810    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.2638   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -1.5059   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -0.3133   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    1.1203    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    2.6596    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363    2.6238    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614    0.8872    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316    1.8674    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898    0.7120   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    1.8533   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621    2.6679   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5725    2.6407   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    4.2756   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    6.1253    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    7.0893    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    6.6728   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0818    4.1394    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8189    5.8400    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413    4.6299    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -3.9015    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -4.3065   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8416   -5.0387    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2723   -5.4880   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1152   -4.2328    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6882   -3.6666    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  1
 36 38  1  0
 19 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  3
 51 52  1  0
 51 53  1  0
  8 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58  6  1  0
 45 10  1  0
 43 12  1  0
 39 14  1  0
 36 18  1  0
 34 24  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  1
  8 66  1  1
 10 67  1  1
 11 68  1  0
 11 69  1  0
 13 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  6
 15 74  1  1
 16 75  1  0
 17 76  1  0
 19 77  1  1
 20 78  1  0
 20 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  1
 24 83  1  1
 26 84  1  0
 26 85  1  0
 27 86  1  6
 30 87  1  0
 30 88  1  0
 30 89  1  0
 32 90  1  6
 33 91  1  0
 34 92  1  6
 35 93  1  0
 37 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 38 98  1  0
 38 99  1  0
 40100  1  0
 40101  1  0
 40102  1  0
 41103  1  0
 41104  1  0
 42105  1  0
 42106  1  0
 44107  1  0
 44108  1  0
 44109  1  0
 45110  1  1
 46111  1  6
 47112  1  0
 47113  1  0
 47114  1  0
 48115  1  0
 48116  1  0
 49117  1  0
 49118  1  0
 50119  1  0
 52120  1  0
 52121  1  0
 52122  1  0
 53123  1  0
 53124  1  0
 53125  1  0
 54126  1  1
 55127  1  0
 56128  1  1
 57129  1  0
 58130  1  6
 59131  1  0
M  END
Download

PDB for NP0021198 (Hebevinoside II)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0     -11.441  -3.972  -0.772  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.216  -3.128  -0.811  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.281  -1.982  -0.303  0.00  0.00           O+0
HETATM    4  O   UNK     0      -9.024  -3.540  -1.375  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.846  -2.780  -1.434  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.313  -2.399  -0.054  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.166  -1.667  -0.182  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.089  -2.055   0.571  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.965  -1.421   0.059  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.226  -0.710   0.963  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.805  -1.314   1.111  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.843  -0.223   0.718  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.548   0.562   1.944  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.380  -0.701  -0.014  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.125  -1.698   0.794  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.950  -3.001   0.251  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.565  -1.489   0.918  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.168  -0.365   0.611  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.384   0.778   0.108  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.272   1.719  -0.669  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.548   1.093  -1.169  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.406   0.589  -0.032  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.500  -0.064  -0.540  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.720   0.557  -0.277  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.514  -0.169   0.576  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.483   0.746   1.069  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.501   1.006  -0.035  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.697   0.324   0.202  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.885   1.010   0.367  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.173   0.279   0.620  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.846   2.273   0.297  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.915   0.604  -1.380  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.192  -0.728  -1.578  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.455   0.965  -1.497  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.981   0.327  -2.657  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.645  -0.336   0.838  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.899   0.099   2.287  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.178  -1.749   0.740  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.163   0.364  -0.691  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.797  -0.223  -1.986  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.396   1.573  -1.097  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.031   1.692  -0.744  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.736   0.495  -0.293  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.095  -0.444  -1.417  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.925   0.677   0.608  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.942   1.662   0.267  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.874   1.824   1.450  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.694   1.589  -0.975  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.681   2.769  -1.064  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.003   4.062  -1.031  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.260   4.991  -0.169  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.516   6.315  -0.188  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.290   4.855   0.882  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.830  -3.548   0.318  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.375  -3.680  -1.002  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.003  -4.411   0.624  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.166  -5.329  -0.414  0.00  0.00           O+0
HETATM   58  C   UNK     0      -7.216  -3.577   0.852  0.00  0.00           C+0
HETATM   59  O   UNK     0      -7.345  -3.160   2.175  0.00  0.00           O+0
HETATM   60  H   UNK     0     -11.348  -4.752  -1.556  0.00  0.00           H+0
HETATM   61  H   UNK     0     -11.526  -4.430   0.225  0.00  0.00           H+0
HETATM   62  H   UNK     0     -12.293  -3.308  -1.032  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.117  -1.840  -1.998  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.088  -3.280  -2.051  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.082  -1.711   0.384  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.208  -1.875   1.647  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.746  -0.803   1.947  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.675  -1.541   2.211  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.692  -2.263   0.610  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.524   1.663   1.827  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.206   0.271   2.826  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.474   0.317   2.374  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.053  -1.310  -0.884  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.732  -1.812   1.835  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.964  -2.932  -0.756  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.139  -2.357   1.296  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.079   1.360   1.021  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.624   2.572  -0.011  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.807   2.215  -1.523  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.133   1.943  -1.630  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.444   0.344  -1.943  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.783   1.506   0.507  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.443   1.492   0.297  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.996   0.243   1.903  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.965   1.683   1.337  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.698   2.092  -0.054  0.00  0.00           H+0
HETATM   87  H   UNK     0      14.658   0.153  -0.367  0.00  0.00           H+0
HETATM   88  H   UNK     0      14.798   0.815   1.334  0.00  0.00           H+0
HETATM   89  H   UNK     0      13.890  -0.734   0.991  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.502   1.170  -2.164  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.664  -1.361  -1.067  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.435   2.078  -1.661  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.927  -0.645  -2.422  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.911  -0.205   2.612  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.170  -0.376   2.965  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.826   1.206   2.361  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.143  -2.268   1.719  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.684  -2.327  -0.076  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.272  -1.756   0.465  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.157   0.627  -2.557  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.998  -0.693  -2.597  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.495  -1.014  -1.734  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.994   2.477  -0.752  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.452   1.695  -2.223  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.641   2.162  -1.576  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.107   2.481   0.065  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.436  -0.264  -2.319  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.009  -1.506  -1.204  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.125  -0.313  -1.810  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.473   1.120   1.562  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.383   2.660   0.235  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.536   2.624   2.147  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.761   0.887   2.075  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.932   1.867   1.211  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.290   0.712  -1.195  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.996   1.853  -1.838  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.062   2.668  -2.146  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.572   2.641  -0.472  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.223   4.276  -1.780  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.545   6.125   0.298  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.045   7.089   0.381  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.404   6.673  -1.229  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.082   4.139   0.687  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.819   5.840   1.046  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.741   4.630   1.836  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.972  -3.902   0.958  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.616  -4.306  -1.083  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.842  -5.039   1.549  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.272  -5.488  -0.806  0.00  0.00           H+0
HETATM  130  H   UNK     0      -8.115  -4.233   0.660  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.688  -3.667   2.741  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   63   64                                             
CONECT    6    5    7   58   65                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   54   66                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   45   67                                             
CONECT   11   10   12   68   69                                             
CONECT   12   11   13   14   43                                             
CONECT   13   12   70   71   72                                             
CONECT   14   12   15   39   73                                             
CONECT   15   14   16   17   74                                             
CONECT   16   15   75                                                       
CONECT   17   15   18   76                                                  
CONECT   18   17   19   36                                                  
CONECT   19   18   20   39   77                                             
CONECT   20   19   21   78   79                                             
CONECT   21   20   22   80   81                                             
CONECT   22   21   23   36   82                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   34   83                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   84   85                                             
CONECT   27   26   28   32   86                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   87   88   89                                             
CONECT   31   29                                                            
CONECT   32   27   33   34   90                                             
CONECT   33   32   91                                                       
CONECT   34   32   35   24   92                                             
CONECT   35   34   93                                                       
CONECT   36   22   37   38   18                                             
CONECT   37   36   94   95   96                                             
CONECT   38   36   97   98   99                                             
CONECT   39   19   40   41   14                                             
CONECT   40   39  100  101  102                                             
CONECT   41   39   42  103  104                                             
CONECT   42   41   43  105  106                                             
CONECT   43   42   44   45   12                                             
CONECT   44   43  107  108  109                                             
CONECT   45   43   46   10  110                                             
CONECT   46   45   47   48  111                                             
CONECT   47   46  112  113  114                                             
CONECT   48   46   49  115  116                                             
CONECT   49   48   50  117  118                                             
CONECT   50   49   51  119                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51  120  121  122                                             
CONECT   53   51  123  124  125                                             
CONECT   54    8   55   56  126                                             
CONECT   55   54  127                                                       
CONECT   56   54   57   58  128                                             
CONECT   57   56  129                                                       
CONECT   58   56   59    6  130                                             
CONECT   59   58  131                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    8                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   24                                                            
CONECT   84   26                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   38                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   47                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   52                                                            
CONECT  121   52                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   55                                                            
CONECT  128   56                                                            
CONECT  129   57                                                            
CONECT  130   58                                                            
CONECT  131   59                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  272    0
END
Download

3D PDB for NP0021198 (Hebevinoside II)

Download
SMILES for NP0021198 (Hebevinoside II)
[H]O[C@@]1([H])C([H])=C2[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[C@@]3([H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]12[H]
Download
INCHI for NP0021198 (Hebevinoside II)
InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-29(57-41-38(53)36(51)34(49)31(58-41)20-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-37(52)35(50)30(21-55-40)56-25(5)47/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3/t23-,26-,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41+,43+,44-,45+/m1/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
(6-{[(1S,2S,5S,9S,10R,11S,13S,15R)-5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetic acidGenerator
Chemical FormulaC45H72O14
Average Mass837.0570 Da
Monoisotopic Mass836.49221 Da
IUPAC Name[(2S,3R,4R,5R,6S)-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-5-{[(2R,3R,4S,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Traditional Name[(2S,3R,4R,5R,6S)-6-{[(1S,2S,5S,9S,10R,11S,13S,14R,15R)-5-{[(2R,3R,4S,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
C[C@H](CCC=C(C)C)C1[C@H](C[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](OC5OCC(OC(C)=O)C(O)C5O)C4(C)C)[C@]3(C)CC[C@]12C)OC1OC(COC(C)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-29(57-41-38(53)36(51)34(49)31(58-41)20-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-37(52)35(50)30(21-55-40)56-25(5)47/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3/t23-,26-,28+,29+,30?,31?,32+,33?,34?,35?,36?,37?,38?,39-,40?,41?,43+,44-,45+/m1/s1
InChI KeyRKJPAJOYCCHXQX-XPJNOHCCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Hebeloma vinosophyllumNPAtlas
Hebeloma vinosphyllumFungi
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.73ALOGPS
logP3.26ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.94ChemAxon
pKa (Strongest Basic)-0.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area210.9 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity215.01 m³·mol⁻¹ChemAxon
Polarizability93.92 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA003225  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00023917  
Chemspider ID78445060  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583998  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References